Go to content
UR Home

Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals

URN to cite this document:
DOI to cite this document:
Schmalzl, Karin ; Deinzer, Gernot ; Malorny, Michael ; Strauch, Dieter
PDF - Published Version
Date of publication of this fulltext: 23 Jan 2014 13:54


We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic ...


Owner only: item control page
  1. Homepage UR

University Library

Publication Server


Publishing: oa@ur.de
0941 943 -4239 or -69394

Dissertations: dissertationen@ur.de
0941 943 -3904

Research data: datahub@ur.de
0941 943 -5707

Contact persons